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1-Methylbenzimidazole
CAS: 1632-83-3 | C8H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1632-83-3
Molecular Formula:
C8H8N2
Molecular Mass:
132.17 g/mol
Names and Synonyms:
1-Methylbenzimidazole
1H-Benzimidazole, 1-methyl-
Benzimidazole, 1-methyl-
1-Methyl-1H-benzimidazole
1-Methylbenzimidazole
3-Methylbenzimidazole
N-Methylbenzimidazole
NSC 42115
1-Methyl-1H-benzo[d]imidazole
Identifiers:
SMILES:
Cn1cnc2ccccc21
InChI:
InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3
Key Properties
Boiling Point
286 °C @ Press: 746 Torr
CAS Common Chemistry
Melting Point
66 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.17 g/mol | CAS Common Chemistry |
| 132.16599999999997 g/mol | RDKit | |
| 132.068748256 g/mol | RDKit | |
| Boiling Point | 286 °C @ Press: 746 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=CN(C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FGYADSCZTQOAFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | 1-Methylbenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.5732999999999997 | RDKit |
| Molar Refractivity | 40.71400000000003 | RDKit |
